ACCESSION: MSBNK-LCSB-LU016954
RECORD_TITLE: Dinitramine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 169
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4721
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4718
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Dinitramine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H13F3N4O4
CH$EXACT_MASS: 322.0889
CH$SMILES: CCN(CC)C1=C(C=C(C(N)=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
CH$IUPAC: InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3
CH$LINK: CAS
29091-05-2
CH$LINK: CHEBI
81959
CH$LINK: KEGG
C18785
CH$LINK: PUBCHEM
CID:34468
CH$LINK: INCHIKEY
OFDYMSKSGFSLLM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
31718
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.942 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 321.0815
MS$FOCUSED_ION: PRECURSOR_M/Z 321.0816
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27131142.04492
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00kr-2920000000-196910fe4f123911e28c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.8
57.9935 CNO2- 1 57.9935 0.94
59.0138 C2H3O2- 1 59.0139 -1.13
64.0067 C3N2- 1 64.0067 -0.06
64.0193 C4H2N- 1 64.0193 0.13
65.0145 C3HN2- 1 65.0145 0.07
65.9985 C3NO- 1 65.9985 0.16
68.0142 C3H2NO- 1 68.0142 0.71
68.9957 CF3- 1 68.9958 -0.51
70.994 C3FO- 2 70.9939 1.64
74.0036 C5N- 1 74.0036 0.05
76.0007 C2F2N- 1 76.0004 4.08
76.0068 C4N2- 2 76.0067 0.72
76.0194 C5H2N- 3 76.0193 2.28
77.0146 C4HN2- 2 77.0145 0.69
79.9905 C4O2- 2 79.9904 1.07
80.0016 C3N2O- 2 80.0016 0.08
81.0021 C4FN- 2 81.002 0.33
84.997 C3FNO- 2 84.9969 0.96
85.9883 C2NO3- 1 85.9884 -1.06
87.0118 C6HN- 3 87.0114 3.51
88.0005 C3F2N- 2 88.0004 0.51
88.0067 C5N2- 2 88.0067 0.2
89.0146 C5HN2- 2 89.0145 0.52
89.9985 C5NO- 2 89.9985 -0.01
90.0097 C4N3- 2 90.0098 -0.72
90.0351 C6H4N- 3 90.0349 1.5
91.0303 C5H3N2- 2 91.0302 0.92
92.9957 C3F3- 1 92.9958 -0.2
93.0095 C4HN2O- 2 93.0094 1.04
94.01 C5HFN- 3 94.0099 2.1
95.0052 C4FN2- 2 95.0051 1.18
100.0005 C4F2N- 2 100.0004 0.31
101.0145 C6HN2- 2 101.0145 -0.04
102.0098 C5N3- 3 102.0098 0.74
103.0174 C5HN3- 3 103.0176 -1.94
103.9953 C3F2NO- 2 103.9953 0
104.0017 C5N2O- 2 104.0016 1.21
106.0175 C5H2N2O- 2 106.0173 2.06
106.0411 C5H4N3- 3 106.0411 0.28
106.999 C3F3N- 1 106.9988 1.57
107.0051 C5FN2- 2 107.0051 0.39
107.0251 C5H3N2O- 2 107.0251 0.49
108.0066 C3HF3N- 3 108.0067 -0.1
108.0256 C6H3FN- 4 108.0255 0.61
108.9907 C3F3O- 1 108.9907 0.05
108.997 C5FNO- 2 108.9969 0.71
109.0207 C5H2FN2- 2 109.0207 -0.18
110.0048 C5HFNO- 4 110.0048 0.6
111.0001 C4FN2O- 2 111 0.45
112.0005 C5F2N- 2 112.0004 0.23
112.0067 C7N2- 3 112.0067 -0.21
113.0147 C7HN2- 2 113.0145 1.85
114.0098 C6N3- 4 114.0098 -0.05
115.0302 C7H3N2- 3 115.0302 0.1
116.0255 C6H2N3- 4 116.0254 0.29
117.0094 C6HN2O- 2 117.0094 -0.54
117.0206 C5HN4- 4 117.0207 -0.76
117.0459 C7H5N2- 3 117.0458 1.02
119.0049 C6FN2- 3 119.0051 -1.31
119.0252 C6H3N2O- 2 119.0251 0.76
120.0067 C4HF3N- 3 120.0067 0.41
120.0205 C5H2N3O- 4 120.0203 1.7
121.0083 C5FN3- 4 121.0082 0.81
121.0208 C6H2FN2- 3 121.0207 0.54
122.0048 C6HFNO- 4 122.0048 0.23
124.0004 C6F2N- 3 124.0004 -0.59
124.0078 C5HFN2O- 3 124.0078 -0.06
126.0036 C5F2N2- 2 126.0035 0.71
126.0099 C7N3- 4 126.0098 0.92
126.0153 CHF3N4- 3 126.0159 -4.39
127.0114 C5HF2N2- 2 127.0113 0.91
127.0177 C7HN3- 4 127.0176 0.58
127.0303 C8H3N2- 3 127.0302 1.1
127.9954 C5F2NO- 2 127.9953 0.5
128.0254 C7H2N3- 4 128.0254 -0.41
128.0381 C8H4N2- 3 128.038 0.52
129.0035 C5HF2NO- 5 129.0032 2.95
129.0095 C7HN2O- 2 129.0094 0.26
129.0333 C7H3N3- 4 129.0332 0.33
129.0459 C8H5N2- 3 129.0458 0.66
130.017 C7H2N2O- 2 130.0173 -1.71
130.0285 C6H2N4- 5 130.0285 0.38
130.041 C7H4N3- 4 130.0411 -0.35
130.9989 C5F3N- 2 130.9988 0.72
131.0045 C7FN2- 3 131.0051 -4.26
131.0126 C6HN3O- 4 131.0125 1.02
131.0364 C6H3N4- 5 131.0363 0.75
132.0068 C5HF3N- 3 132.0067 1.32
132.0207 C6H2N3O- 5 132.0203 2.43
132.0331 C7H4N2O- 2 132.0329 1.36
133.0021 C4F3N2- 2 133.0019 1.35
133.0209 C7H2FN2- 3 133.0207 0.9
133.0407 C7H5N2O- 2 133.0407 -0.34
134.0049 C7HFNO- 4 134.0048 1.3
134.0161 C6HFN3- 5 134.016 0.6
135 C6FN2O- 2 135 -0.47
135.0365 C7H4FN2- 3 135.0364 0.48
136.0016 C4HF3NO- 3 136.0016 0.2
136.0072 C9N2- 3 136.0067 3.81
136.0203 C2H2F2N4O- 5 136.0202 0.55
137.0157 C6H2FN2O- 3 137.0157 0.47
137.0281 C2H3F2N4O- 5 137.028 0.46
138.01 C8N3- 4 138.0098 1.39
139.0114 C6HF2N2- 3 139.0113 0.82
139.0171 C8HN3- 4 139.0176 -3.21
139.9954 C6F2NO- 2 139.9953 0.55
140.0254 C8H2N3- 4 140.0254 0
141.0207 C7HN4- 5 141.0207 -0.07
141.0334 C8H3N3- 5 141.0332 1.32
141.0463 C9H5N2- 4 141.0458 3.57
142.041 C8H4N3- 4 142.0411 -0.5
143.0251 C8H3N2O- 2 143.0251 -0.22
144.0066 C6HF3N- 3 144.0067 -0.35
144.0206 C7H2N3O- 5 144.0203 1.94
145.0019 C5F3N2- 2 145.0019 -0.1
145.0208 C8H2FN2- 3 145.0207 0.12
146.0098 C5HF3N2- 2 146.0097 0.34
146.0161 C7HFN3- 5 146.016 1
146.036 C7H4N3O- 4 146.036 -0.24
146.9938 C5F3NO- 2 146.9937 0.4
147.0002 C7FN2O- 3 147 0.94
147.024 C7H2FN3- 5 147.0238 1.01
147.0365 C8H4FN2- 3 147.0364 0.47
148.0079 C7HFN2O- 3 148.0078 0.13
148.0317 C7H3FN3- 4 148.0316 0.3
149.0029 C6FN3O- 4 149.0031 -0.96
150.0236 C7H3FN2O- 4 150.0235 0.88
151.0117 C7HF2N2- 3 151.0113 2.29
151.0311 C7H4FN2O- 3 151.0313 -1.23
151.9954 C7F2NO- 3 151.9953 0.52
152.0129 C8N4- 6 152.0128 0.23
152.0256 C9H2N3- 5 152.0254 1.11
153.027 C7H3F2N2- 3 153.027 0.2
153.0335 C9H3N3- 6 153.0332 1.52
154.0113 C7H2F2NO- 6 154.011 1.94
154.0287 C8H2N4- 7 154.0285 1.35
154.0413 C9H4N3- 6 154.0411 1.73
154.9993 C7F3N- 4 154.9988 3.21
155.0061 C6HF2N2O- 3 155.0062 -0.89
155.0127 C8HN3O- 5 155.0125 0.91
155.0254 C9H3N2O- 3 155.0251 2.07
155.0362 C8H3N4- 5 155.0363 -0.61
156.0203 C8H2N3O- 5 156.0203 -0.16
156.033 C9H4N2O- 3 156.0329 0.8
157.0019 C6F3N2- 2 157.0019 0.12
158.0095 C6HF3N2- 2 158.0097 -1.31
158.016 C8HFN3- 5 158.016 0.26
158.0226 C7H3F3N- 5 158.0223 2.15
158.0359 C8H4N3O- 4 158.036 -0.79
159.0111 C7FN4- 6 159.0112 -1.14
159.0176 C6H2F3N2- 2 159.0176 0.25
159.0368 C9H4FN2- 4 159.0364 2.37
160.0016 C6HF3NO- 4 160.0016 0.02
160.0316 C8H3FN3- 5 160.0316 -0.27
160.9967 C5F3N2O- 1 160.9968 -0.89
161.0157 C8H2FN2O- 4 161.0157 0.35
161.0393 C8H4FN3- 4 161.0395 -1.01
161.0719 C9H9N2O- 3 161.072 -0.63
162.0111 C7HFN3O- 6 162.0109 1.14
162.0176 C6H3F3NO- 6 162.0172 2.42
162.0238 C8H3FN2O- 4 162.0235 2.16
162.0474 C8H5FN3- 6 162.0473 0.43
163.0313 C8H4FN2O- 4 163.0313 0.01
164.0067 C7F2N3- 5 164.0066 0.59
164.0266 C7H3FN3O- 5 164.0266 -0.04
165.0106 C7H2FN2O2- 4 165.0106 0.38
165.0271 C8H3F2N2- 3 165.027 0.78
166.0221 C7H2F2N3- 4 166.0222 -0.75
167.0061 C7HF2N2O- 3 167.0062 -0.79
168.0204 C9H2N3O- 6 168.0203 0.62
169.002 C7F3N2- 3 169.0019 0.6
169.0285 C9H3N3O- 6 169.0282 1.72
170.0098 C7HF3N2- 3 170.0097 0.61
170.0359 C9H4N3O- 6 170.036 -0.25
171.0173 C7H2F3N2- 3 171.0176 -1.25
171.0312 C8H3N4O- 6 171.0312 -0.03
172.0017 C7HF3NO- 5 172.0016 0.94
173.0027 C8FN3O- 4 173.0031 -2
173.0207 C11H3F2- 4 173.0208 -0.48
173.0393 C9H4FN3- 6 173.0395 -0.73
173.0522 C10H6FN2- 4 173.052 0.93
174.0041 C6HF3N2O- 3 174.0046 -3.05
174.0473 C9H5FN3- 6 174.0473 -0.09
175.0188 C8H2FN3O- 6 175.0187 0.24
175.0315 C9H4FN2O- 3 175.0313 1.09
176.0268 C8H3FN3O- 6 176.0266 1.12
178.022 C8H2F2N3- 5 178.0222 -1.18
179.0296 C2H6F3N2O4- 5 179.0285 6.24
180.0015 C7F2N3O- 4 180.0015 0.19
180.0215 C7H3FN3O2- 7 180.0215 0.29
180.0379 C8H4F2N3- 6 180.0379 -0.11
180.0567 C11H6N3- 6 180.0567 -0.02
181.0217 C8H3F2N2O- 5 181.0219 -1.07
182.03 C8H4F2N2O- 3 182.0297 1.31
184.0129 C7HF3N3- 4 184.0128 0.34
184.032 C10H3FN3- 5 184.0316 1.75
184.997 C7F3N2O- 2 184.9968 1.04
185.0347 C8H4F3N2- 3 185.0332 8.09
186.0184 C8H2N4O2- 8 186.0183 0.37
186.0287 C7H3F3N3- 3 186.0285 1.43
187.0122 C7H2F3N2O- 4 187.0125 -1.63
187.0494 C8H6F3N2- 3 187.0489 2.65
187.9966 C7HF3NO2- 5 187.9965 0.7
188.0267 C9H3FN3O- 5 188.0266 0.77
188.083 C10H10N3O- 5 188.0829 0.09
190.0125 C7H3F3NO2- 6 190.0121 2.01
190.0424 C9H5FN3O- 5 190.0422 1.04
191.0071 C6H2F3N2O2- 3 191.0074 -1.72
191.0298 C9H3F2N3- 6 191.0301 -1.2
192.038 C9H4F2N3- 6 192.0379 0.81
194.0177 C8H2F2N3O- 5 194.0171 2.76
194.053 C9H6F2N3- 5 194.0535 -2.79
195.025 C8H3F2N3O- 6 195.025 0.34
195.0373 C9H5F2N2O- 4 195.0375 -1.01
196.0326 C8H4F2N3O- 6 196.0328 -1.05
197.0186 C5H4F3N2O3- 4 197.018 3.19
198.0286 C8H3F3N3- 4 198.0285 0.52
199.0361 C8H4F3N3- 4 199.0363 -1.01
200.008 C7HF3N3O- 5 200.0077 1.57
200.0203 C8H3F3N2O- 4 200.0203 -0.19
200.0631 C11H7FN3- 6 200.0629 0.77
201.0155 C7H2F3N3O- 5 201.0155 -0.24
201.0282 C8H4F3N2O- 4 201.0281 0.5
201.9995 C7HF3N2O2- 3 201.9996 -0.2
203.0073 C7H2F3N2O2- 3 203.0074 -0.63
204.0025 C6HF3N3O2- 5 204.0026 -0.9
205.0163 C8H2FN4O2- 7 205.0167 -2.2
206.0372 C9H5FN3O2- 5 206.0371 0.32
208.033 C9H4F2N3O- 5 208.0328 0.92
210.0288 C9H3F3N3- 4 210.0285 1.73
211.0241 C8H2F3N4- 6 211.0237 1.82
212.028 C8H4F2N3O2- 5 212.0277 1.57
212.0442 C9H5F3N3- 4 212.0441 0.23
214.0235 C8H3F3N3O- 5 214.0234 0.79
214.035 C9H5F3N2O- 4 214.0359 -4.64
215.0312 C8H4F3N3O- 5 215.0312 0.09
215.0429 C9H6F3N2O- 4 215.0438 -4.25
216.0031 C7HF3N3O2- 4 216.0026 2.12
217.0162 C9H2FN4O2- 5 217.0167 -2.5
217.9944 C7HF3N2O3- 2 217.9945 -0.16
218.0182 C7H3F3N3O2- 4 218.0183 -0.54
219.0331 C6H5F2N4O3- 5 219.0335 -1.89
221.0278 C9H3F2N4O- 6 221.028 -1.04
224.0316 C9H3F3N4- 6 224.0315 0.29
224.0425 C7H7F3N2O3- 3 224.0414 4.61
225.0236 C5H4F3N4O3- 5 225.0241 -2.23
225.0391 C9H4F3N4- 6 225.0394 -1.33
226.0462 C8H9F3O4- 6 226.0458 1.43
227.0191 C8H2F3N4O- 7 227.0186 2.23
227.0317 C9H4F3N3O- 5 227.0312 2.02
228.0266 C8H3F3N4O- 7 228.0264 0.89
228.0392 C9H5F3N3O- 4 228.039 0.68
229.0106 C8H2F3N3O2- 4 229.0105 0.65
230.0187 C8H3F3N3O2- 4 230.0183 1.65
230.0545 C9H7F3N3O- 4 230.0547 -0.77
231.0131 C7H2F3N4O2- 5 231.0135 -1.97
231.0751 C10H10F3N2O- 2 231.0751 0.09
231.9976 C7HF3N3O3- 3 231.9975 0.05
234.0134 C7H3F3N3O3- 4 234.0132 0.78
238.0802 C11H10F2N3O- 4 238.0797 1.78
240.0392 C10H5F3N3O- 3 240.039 0.59
240.0765 C11H9F3N3- 2 240.0754 4.43
241.0344 C9H4F3N4O- 6 241.0343 0.35
245.0291 C8H4F3N4O2- 4 245.0292 -0.53
246.0491 C9H7F3N3O2- 4 246.0496 -2.02
256.0211 C9H3F3N4O2- 4 256.0214 -0.97
257.0295 C9H4F3N4O2- 3 257.0292 1.24
258.0372 C9H5F3N4O2- 3 258.037 0.71
259.0203 C9H4F3N3O3- 2 259.021 -2.97
260.0166 C8H3F3N4O3- 3 260.0163 1.11
274.0817 C11H11F3N3O2- 1 274.0809 3.02
275.0393 C9H6F3N4O3- 2 275.0397 -1.77
PK$NUM_PEAK: 273
PK$PEAK: m/z int. rel.int.
50.0036 16616.1 53
57.9935 16765.9 54
59.0138 20331.8 66
64.0067 54068.5 175
64.0193 7977.6 25
65.0145 119968 389
65.9985 307687.9 999
68.0142 5387.4 17
68.9957 33031.6 107
70.994 16727.3 54
74.0036 32625.8 105
76.0007 6277.8 20
76.0068 8474 27
76.0194 5120.8 16
77.0146 7734 25
79.9905 5818.6 18
80.0016 6893.7 22
81.0021 11386 36
84.997 5381.8 17
85.9883 9989.7 32
87.0118 5198.6 16
88.0005 301536.6 979
88.0067 161652.7 524
89.0146 78102.1 253
89.9985 42110.9 136
90.0097 31889.1 103
90.0351 15653.9 50
91.0303 16636.4 54
92.9957 13146.8 42
93.0095 9883.9 32
94.01 7391.1 23
95.0052 26718.7 86
100.0005 49240.6 159
101.0145 54750 177
102.0098 15979.2 51
103.0174 6520.1 21
103.9953 53908 175
104.0017 8943.3 29
106.0175 4602.9 14
106.0411 9651 31
106.999 4916.4 15
107.0051 61159.4 198
107.0251 4583.7 14
108.0066 12198.8 39
108.0256 7020 22
108.9907 34959.4 113
108.997 42261.1 137
109.0207 14395.6 46
110.0048 5799.9 18
111.0001 36939.6 119
112.0005 139765.8 453
112.0067 14533.5 47
113.0147 18230.6 59
114.0098 79197.4 257
115.0302 56497.4 183
116.0255 39661.6 128
117.0094 14747.1 47
117.0206 13879 45
117.0459 7502.3 24
119.0049 31124.8 101
119.0252 28863.2 93
120.0067 18607.9 60
120.0205 5484.9 17
121.0083 9057.5 29
121.0208 8706.9 28
122.0048 10304.2 33
124.0004 13684.4 44
124.0078 10672.7 34
126.0036 40632.4 131
126.0099 39382.1 127
126.0153 7635.2 24
127.0114 25212 81
127.0177 60042.7 194
127.0303 8167.7 26
127.9954 12593.7 40
128.0254 14837 48
128.0381 5013.1 16
129.0035 3979.7 12
129.0095 9173.3 29
129.0333 13391.7 43
129.0459 13779.2 44
130.017 7360 23
130.0285 9610.7 31
130.041 19908.7 64
130.9989 89642 291
131.0045 10613.1 34
131.0126 6498.9 21
131.0364 42367.6 137
132.0068 9614.5 31
132.0207 5394.1 17
132.0331 5307.9 17
133.0021 82348.3 267
133.0209 24496 79
133.0407 16243.8 52
134.0049 11825.8 38
134.0161 116526.4 378
135 26131.3 84
135.0365 9056.5 29
136.0016 73605.3 238
136.0072 8221.4 26
136.0203 40992.4 133
137.0157 15343.3 49
137.0281 27358.8 88
138.01 10753 34
139.0114 79404.9 257
139.0171 4634.9 15
139.9954 13001.9 42
140.0254 53628.5 174
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//
